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ENAMINE-ZINC02566108

 MMsINC code: MMs01251919
Type: Neutral
Formula: C7H5Br2NO2
SMILES:   Brc1cc(C(O)=O)c(N)cc1Br
InChI:   InChI=1/C7H5Br2NO2/c8-4-1-3(7(11)12)6(10)2-5(4)9/h1-2H,10H2,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.8571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.93 g/mol  logS: -3.25594  SlogP: 2.492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000661792  Sterimol/B1: 2.16613  Sterimol/B2: 2.1946  Sterimol/B3: 3.55011
  Sterimol/B4: 5.72786  Sterimol/L: 11.0995 
 
 Surface and Volume Properties
  Accessible surface: 371.493  Positive charged surface: 135.853  Negative charged surface: 235.64  Volume: 178.5
  Hydrophobic surface: 235.408  Hydrophilic surface: 136.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01251920
ENAMINE-ZINC02566108